These images show a multi-drug resistant mutant of the HIV protease, a drug target from the virus that causes AIDS. The purple arrow indicates a potential external binding site; the white hole in the center shows the active site. These structures will be used as targets in new Relaxed Complex experiments carried out as part of Fight AIDS@Home. Image courtesy of Alex Perryman

New results from the Fight AIDS@Home project were recently published in the ACS Journal of Chemical Information and Modeling.

The new results allow faster and more reliable classification of molecules potentially able to bind to the HIV virus, and should speed the goal of finding new HIV therapeutics effective in the face of drug resistance.  

Arthur Olson of the Scripps Research Institute is the lead researcher with the project and says the results will improve the effectiveness of future computations.

“This will allow us to screen much larger chemical libraries more efficiently, and enable us to use more sophisticated models of the mutant structures, that incorporate flexibility into their representation,” he said.

So far, as part of FightAIDS@Home, volunteer computers have screened a broad range of hundreds of thousands of ligands for their ability to block HIV protease.

Olson said these volunteers are acknowledged in the new paper.

“These results would not have been possible without the computing resources of World Community Grid and the generous support of the FightAIDS@Home volunteers. We are most grateful to all of you.”

A biomedical distributed computing project, FightAIDS@Home is run as part of World Community Grid and uses computational methods to identify new candidate drugs to block HIV protease, a key molecular structure that when blocked can prevent the virus from maturing and thus avoid the onset of AIDS.

World Community Grid was launched by IBM in 2004. Projects submitted to World Community Grid must come from a non-profit organization, be adaptable to a grid environment, and directly benefit humanity; results from WCG projects must be made available to the public.